1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione

C40H44O6 — CID 163212628

IUPAC1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione
SMILESCOCC(C)(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1.COCC(C)(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/2C20H22O3/c2*1-20(2,14-23-3)17-11-9-16(10-12-17)19(22)13-18(21)15-7-5-4-6-8-15/h2*4-12H,13-14H2,1-3H3
InChIKeyGIPMVWFWRILZHH-UHFFFAOYSA-N
MW620.79 g/mol
LogP8.13
Rot. Bonds14

About 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione

1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione (PubChem CID 163212628) has the molecular formula C40H44O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione
PubChem CID163212628
Molecular FormulaC40H44O6
Molecular Weight620.79 g/mol
Exact Mass620.31
IUPAC Name1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione
SMILESCOCC(C)(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1.COCC(C)(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/2C20H22O3/c2*1-20(2,14-23-3)17-11-9-16(10-12-17)19(22)13-18(21)15-7-5-4-6-8-15/h2*4-12H,13-14H2,1-3H3
InChIKeyGIPMVWFWRILZHH-UHFFFAOYSA-N
XLogP8.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117112292
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
3,4-dimethoxy-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]benzamide
CID 67546361
CID 175394574
CID 175394574
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
phenyl-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methanone
CID 138525815

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione?
The IUPAC name of 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione (CID 163212628) is 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione is COCC(C)(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1.COCC(C)(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione?
The InChIKey is GIPMVWFWRILZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22O3/c2*1-20(2,14-23-3)17-11-9-16(10-12-17)19(22)13-18(21)15-7-5-4-6-8-15/h2*4-12H,13-14H2,1-3H3.
What are the key properties of 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione?
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione has a molecular weight of 620.79 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 163212628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).